N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine

C14H22ClN — CID 106659194

IUPACN-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
SMILESCCCCc1cc(Cl)ccc1CNCCC
InChIInChI=1S/C14H22ClN/c1-3-5-6-12-10-14(15)8-7-13(12)11-16-9-4-2/h7-8,10,16H,3-6,9,11H2,1-2H3
InChIKeyZOYXVKABVSBQSO-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.18
Rot. Bonds7

About N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine

N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine (PubChem CID 106659194) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
PubChem CID106659194
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
SMILESCCCCc1cc(Cl)ccc1CNCCC
InChIInChI=1S/C14H22ClN/c1-3-5-6-12-10-14(15)8-7-13(12)11-16-9-4-2/h7-8,10,16H,3-6,9,11H2,1-2H3
InChIKeyZOYXVKABVSBQSO-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butyl-4-chlorophenyl)methyl]propan-2-amine
CID 106659183
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
2-butyl-4-chloro-1-ethylbenzene;carbanide;uranium(2+)
CID 58598694
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[(2-butyl-4-methylphenyl)methyl]ethanamine
CID 106659184
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine (CID 106659194) is N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine is CCCCc1cc(Cl)ccc1CNCCC.
What is the InChIKey of N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine?
The InChIKey is ZOYXVKABVSBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-3-5-6-12-10-14(15)8-7-13(12)11-16-9-4-2/h7-8,10,16H,3-6,9,11H2,1-2H3.
What are the key properties of N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine?
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106659194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).